National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at CID/3-21G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.627 -0.118 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.966 -0.085 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.845 -0.081 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.010 -0.067 1 2
CuH Copper monohydride rHCu 1.463   1.419 -0.044 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.526 -0.038 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.520 -0.026 1 2
P2+ phosphorus dimer cation rPP 1.986   1.962 -0.024 1 2
CN Cyano radical rC#N 1.172   1.149 -0.023 1 2
C2H Ethynyl radical rC#C 1.217   1.194 -0.023 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.751 -0.023 1 3
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.090 -0.021 3 4
C9H8 Indene rCC 1.415 ±0.170 1.395 -0.020 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.754 -0.020 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.095 -0.020 2 6
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.631 -0.015 1 2
CH3CH2CHO Propanal rCH 1.115   1.100 -0.015 3 10
NO Nitric oxide rN=O 1.154 ±0.000 1.140 -0.014 1 2
As4 Arsenic tetramer rAsAs 2.435   2.421 -0.014 1 2
P2 Phosphorus diatomic rP#P 1.893   1.880 -0.013 1 2
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.077 -0.013 1 3
KF Potassium Fluoride rKF 2.171 ±0.000 2.159 -0.012 1 2
SH+ sulfur monohydride cation rHS 1.374   1.362 -0.012 1 2
CH3CH2CHO Propanal rCH 1.103   1.091 -0.012 1 6
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.281 -0.011 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.424 -0.011 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.814 -0.011 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.764 -0.011 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.469 -0.011 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.799 -0.011 1 3
CH2O2 Dioxirane rCH 1.090 ±0.002 1.081 -0.010 1 2
CH3CH2CHO Propanal rCH 1.105   1.096 -0.009 2 8
Si2 Silicon diatomic rSiSi 2.246   2.238 -0.008 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.635 -0.006 1 3
LiO lithium oxide rLiO 1.688   1.682 -0.006 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.084 -0.006 1 4
B2H6 Diborane rBH 1.200   1.195 -0.005 1 5
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.090 -0.005 2 6
CH3CH2CHO Propanal rCH 1.096   1.091 -0.005 1 5
CH2PH H2CPH rCH 1.090 ±0.015 1.086 -0.004 1 3
NS+ nitrogen sulfide cation rNS 1.440   1.436 -0.004 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.087 -0.003 1 4
GeF Germanium monofluoride rF-Ge 1.745   1.742 -0.003 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.939 -0.003 1 2
CH3NC methyl isocyanide rCH 1.094   1.091 -0.003 1 4
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.112 -0.003 1 2
C4H8 cyclobutane rCH 1.093   1.091 -0.002 1 5
C4H8 cyclobutane rCH 1.091   1.089 -0.002 1 6
HCl+ hydrogen chloride cation rHCl 1.315   1.313 -0.002 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.035 -0.002 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.223 -0.002 1 2
C3H6 Cyclopropane rCH 1.083   1.082 -0.001 1 4
CH2 Methylene rCH 1.085   1.084 -0.001 1 2
B2H6 Diborane rBH 1.320   1.319 -0.001 1 3
C3H8O2 1,3-Propanediol rOH 0.980   0.979 -0.001 6 8
As2 Arsenic diatomic rAs#As 2.103   2.102 -0.000 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.063 0.000 4 5
C2H2 Acetylene rCH 1.063   1.064 0.001 1 3
CH3CH(NH2)COOH Alanine rCC 1.544   1.545 0.001 3 4
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.034 0.001 1 4
CH3NH2 methyl amine rNH 1.018 ±0.001 1.020 0.002 2 6
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.445 0.002 1 2
BH+ boron monohydride cation rHB 1.215   1.217 0.002 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.132 0.002 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.506 0.002 1 2
CH3I methyl iodide rCH 1.084 ±0.003 1.088 0.004 1 3
CS carbon monosulfide rC#S 1.535   1.539 0.004 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.594 0.004 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.090 0.004 3 5
C2 Carbon diatomic rC=C 1.243   1.247 0.005 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.088 0.005 1 3
C2H2 Acetylene rC#C 1.203   1.208 0.006 1 2
SH Mercapto radical rSH 1.341   1.347 0.006 1 2
Br2 Bromine diatomic rBrBr 2.281   2.287 0.006 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.281 0.007 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.592 0.007 1 3
BN boron nitride rB=N 1.325   1.332 0.007 1 2
NH2CONH2 Urea rNH 0.998   1.005 0.007 4 8
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.276 0.007 1 2
H2 Hydrogen diatomic rHH 0.741   0.749 0.008 1 2
CH4 Methane rCH 1.087 ±0.001 1.095 0.008 1 2
SiH Silylidyne rSiH 1.520   1.528 0.008 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.701 0.008 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.102 0.009 1 3
CH3CH2CHO Propanal rCC 1.509   1.519 0.010 2 3
PO2 Phosphorus dioxide rP=O 1.467   1.477 0.010 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.508 0.011 1 2
HClO4 perchloric acid rHO 0.980   0.991 0.011 3 6
BH3 boron trihydride rBH 1.190   1.201 0.011 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.178 0.012 2 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.426 0.012 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.748 0.012 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.904 0.013 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.488 0.013 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.190 0.013 1 2
NO+ nitric oxide cation rN=O 1.066   1.079 0.013 1 2
N2 Nitrogen diatomic rN#N 1.098   1.111 0.014 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.375 0.014 1 2
N3 azide radical rNN 1.181   1.196 0.014 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.939 0.015 1 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.207 0.015 2 4
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.890 0.015 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.464 0.016 1 2
AlC Aluminum carbide rC=Al 1.955   1.971 0.016 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.429 0.017 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.553 0.017 1 2
C2H Ethynyl radical rCH 1.047   1.063 0.017 1 3
NH+ imidogen cation rHN 1.070 ±0.001 1.087 0.017 1 2
CH3CH2CHO Propanal rCC 1.523   1.540 0.017 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.548 0.018 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.433 0.018 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.695 0.019 1 2
C3H5 Allyl radical rCH 1.069   1.088 0.019 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.554 0.019 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.156 0.020 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.370 0.020 1 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.492 0.021 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.946 0.021 1 4
SO+ sulfur monoxide cation rO=S 1.424   1.445 0.021 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.149 0.021 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.447 0.021 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.202 0.022 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.568 0.023 1 4
HO2 Hydroperoxy radical rOH 0.971   0.994 0.023 1 3
BH Boron monohydride rBH 1.232   1.256 0.024 1 2
SCl sulfur monochloride rSCl 1.975   1.999 0.024 1 2
IBr Iodine monobromide rBr-I 2.469 ±0.000 2.494 0.025 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.518 0.025 2 3
C3H6 Cyclopropane rCC 1.501   1.526 0.025 1 2
BeO beryllium oxide rBe=O 1.331   1.356 0.026 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.396 0.026 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.535 0.026 2 3
PF+ phosphorus monofluoride cation rFP 1.500   1.527 0.027 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.353 0.027 1 2
SF Monosulfur monofluoride rSF 1.599   1.626 0.027 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.538 0.027 1 2
FO Oxygen monofluoride rFO 1.354   1.382 0.028 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.580 0.029 3 6
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.776 0.029 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.964 0.030 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.631 0.030 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.346 0.030 1 3
B2 Boron diatomic rBB 1.590   1.620 0.030 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.018 0.030 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.751 0.030 1 2
H2O Water rOH 0.958 ±0.000 0.988 0.031 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.195 0.031 1 2
BF3 Borane, trifluoro- rBF 1.307   1.338 0.031 1 2
IF Iodine monofluoride rFI 1.910   1.941 0.032 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.436 0.032 1 4
HOBr Hypobromous acid rOH 0.961   0.993 0.032 1 2
PS phosphorus sulfide rP=S 1.900   1.933 0.033 1 2
BeH beryllium monohydride rBeH 1.343   1.377 0.034 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.793 0.035 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.798 0.035 1 3
PO- phosphorus monoxide anion rOP 1.540   1.576 0.036 1 2
GeH germylidene rHGe 1.588   1.624 0.036 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.725 0.036 1 2
HOBr Hypobromous acid rBrO 1.834   1.870 0.036 2 3
SO Sulfur monoxide rS=O 1.481   1.521 0.040 1 2
OH Hydroxyl radical rOH 0.970   1.010 0.040 1 2
AlN Aluminum nitride rN#Al 1.786   1.827 0.040 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.055 0.041 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.958 0.041 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.651 0.042 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.958 0.042 1 2
CCl2 dichloromethylene rCCl 1.711   1.754 0.043 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.311 0.045 1 2
C3H3NO Oxazole rCO 1.357   1.402 0.045 1 5
F2 Fluorine diatomic rFF 1.412   1.459 0.047 1 2
I2 Iodine diatomic rII 2.665   2.715 0.049 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.568 0.052 4 5
MgH+ magnesium monohydride cation rHMg 1.652   1.704 0.052 1 2
ICl Iodine monochloride rCl-I 2.321 ±0.000 2.375 0.054 1 2
Li2 Lithium diatomic rLiLi 2.673   2.731 0.058 1 2
CH3I methyl iodide rCI 2.136 ±0.002 2.195 0.059 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.947 0.061 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.331 0.066 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.089 0.068 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.457 0.069 1 4
NO- nitric oxide anion rN=O 1.258 ±0.010 1.330 0.072 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.669 0.075 1 2
O2+ diatomic oxygen cation rOO 1.116   1.196 0.080 1 2
BrO Bromine monoxide rOBr 1.718   1.800 0.082 1 2
HO2 Hydroperoxy radical rOO 1.331   1.416 0.086 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.907 0.086 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.169 0.088 1 2
NaLi lithium sodium rLiNa 2.889   2.978 0.089 1 2
O2 Oxygen diatomic rO=O 1.208   1.298 0.090 1 2
OH- hydroxide anion rOH 0.964   1.058 0.094 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.718 0.107 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.387 0.144 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.207 0.205 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.883 0.217 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.265 0.225 1 3
C3H3NO Oxazole rCH 1.075   1.423 0.348 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.451 0.364 1 2
197 molecules.